3-but-2-ynyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-[2-(2-nitrophenyl)-2-oxoethyl]-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;4-[2-(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetyl]benzonitrile;ethyl 5-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]furan-2-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)

C98H98F12N22O21 — CID 162156395

About 3-but-2-ynyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-[2-(2-nitrophenyl)-2-oxoethyl]-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;4-[2-(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetyl]benzonitrile;ethyl 5-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]furan-2-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)

3-but-2-ynyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-[2-(2-nitrophenyl)-2-oxoethyl]-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;4-[2-(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetyl]benzonitrile;ethyl 5-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]furan-2-carboxylate;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 162156395) has the molecular formula C98H98F12N22O21 and a molecular weight of 2147.97 g/mol. Its IUPAC name is 3-but-2-ynyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-[2-(2-nitrophenyl)-2-oxoethyl]-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;4-[2-(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetyl]benzonitrile;ethyl 5-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]furan-2-carboxylate;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 3-but-2-ynyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-[2-(2-nitrophenyl)-2-oxoethyl]-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;4-[2-(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetyl]benzonitrile;ethyl 5-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]furan-2-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 162156395
• Molecular Formula: C98H98F12N22O21
• Molecular Weight: 2147.97 g/mol
• Exact Mass: 2146.71
• IUPAC Name: 3-but-2-ynyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-[2-(2-nitrophenyl)-2-oxoethyl]-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;4-[2-(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetyl]benzonitrile;ethyl 5-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]furan-2-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCCCC2)nc2cnn(CC(=O)c3ccc(C#N)cc3)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2cnn(CC(=O)c3ccc(OC)cc3)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2cnn(CC(=O)c3ccccc3[N+](=O)[O-])c(=O)c21.CC#CCn1c(N2CCCCC2)nc2cnn(Cc3ccc(C(=O)OCC)o3)c(=O)c21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H22N6O2.C23H25N5O3.C22H22N6O4.C22H25N5O4.4C2HF3O2/c1-2-3-13-28-21-19(26-23(28)27-11-5-4-6-12-27)15-25-29(22(21)31)16-20(30)18-9-7-17(14-24)8-10-18;1-3-4-14-27-21-19(25-23(27)26-12-6-5-7-13-26)15-24-28(22(21)30)16-20(29)17-8-10-18(31-2)11-9-17;1-2-3-13-26-20-17(24-22(26)25-11-7-4-8-12-25)14-23-27(21(20)30)15-19(29)16-9-5-6-10-18(16)28(31)32;1-3-5-13-26-19-17(24-22(26)25-11-7-6-8-12-25)14-23-27(20(19)28)15-16-9-10-18(31-16)21(29)30-4-2;4*3-2(4,5)1(6)7/h7-10,15H,4-6,11-13,16H2,1H3;8-11,15H,5-7,12-14,16H2,1-2H3;5-6,9-10,14H,4,7-8,11-13,15H2,1H3;9-10,14H,4,6-8,11-13,15H2,1-2H3;4*(H,6,7)
• InChIKey: UZGNAFOZWRMRBH-UHFFFAOYSA-N
• XLogP: 12.21
• TPSA: 539.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 38
• Rotatable Bonds: 23
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2147.97
LogP ≤ 5	12.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-but-2-ynyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-[2-(2-nitrophenyl)-2-oxoethyl]-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;4-[2-(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetyl]benzonitrile;ethyl 5-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]furan-2-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 3-but-2-ynyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-[2-(2-nitrophenyl)-2-oxoethyl]-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;4-[2-(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetyl]benzonitrile;ethyl 5-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]furan-2-carboxylate;tetrakis(2,2,2-trifluoroacetic acid) (CID 162156395) is 3-but-2-ynyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-[2-(2-nitrophenyl)-2-oxoethyl]-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;4-[2-(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetyl]benzonitrile;ethyl 5-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]furan-2-carboxylate;tetrakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 3-but-2-ynyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-[2-(2-nitrophenyl)-2-oxoethyl]-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;4-[2-(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetyl]benzonitrile;ethyl 5-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]furan-2-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 3-but-2-ynyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-[2-(2-nitrophenyl)-2-oxoethyl]-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;4-[2-(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetyl]benzonitrile;ethyl 5-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]furan-2-carboxylate;tetrakis(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCCCC2)nc2cnn(CC(=O)c3ccc(C#N)cc3)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2cnn(CC(=O)c3ccc(OC)cc3)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2cnn(CC(=O)c3ccccc3[N+](=O)[O-])c(=O)c21.CC#CCn1c(N2CCCCC2)nc2cnn(Cc3ccc(C(=O)OCC)o3)c(=O)c21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 3-but-2-ynyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-[2-(2-nitrophenyl)-2-oxoethyl]-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;4-[2-(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetyl]benzonitrile;ethyl 5-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]furan-2-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)?

The InChIKey is UZGNAFOZWRMRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2.C23H25N5O3.C22H22N6O4.C22H25N5O4.4C2HF3O2/c1-2-3-13-28-21-19(26-23(28)27-11-5-4-6-12-27)15-25-29(22(21)31)16-20(30)18-9-7-17(14-24)8-10-18;1-3-4-14-27-21-19(25-23(27)26-12-6-5-7-13-26)15-24-28(22(21)30)16-20(29)17-8-10-18(31-2)11-9-17;1-2-3-13-26-20-17(24-22(26)25-11-7-4-8-12-25)14-23-27(21(20)30)15-19(29)16-9-5-6-10-18(16)28(31)32;1-3-5-13-26-19-17(24-22(26)25-11-7-6-8-12-25)14-23-27(20(19)28)15-16-9-10-18(31-16)21(29)30-4-2;4*3-2(4,5)1(6)7/h7-10,15H,4-6,11-13,16H2,1H3;8-11,15H,5-7,12-14,16H2,1-2H3;5-6,9-10,14H,4,7-8,11-13,15H2,1H3;9-10,14H,4,6-8,11-13,15H2,1-2H3;4*(H,6,7).

What are the key properties of 3-but-2-ynyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-[2-(2-nitrophenyl)-2-oxoethyl]-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;4-[2-(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetyl]benzonitrile;ethyl 5-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]furan-2-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)?

3-but-2-ynyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-[2-(2-nitrophenyl)-2-oxoethyl]-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;4-[2-(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetyl]benzonitrile;ethyl 5-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]furan-2-carboxylate;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 2147.97 g/mol, XLogP of 12.21, 23 rotatable bonds, 4 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 3-but-2-ynyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-[2-(2-nitrophenyl)-2-oxoethyl]-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;4-[2-(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetyl]benzonitrile;ethyl 5-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]furan-2-carboxylate;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 162156395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).